Anti-ferromagnetic interlayer exchange coupling between iron layers in Fe/MgO superlatices have recently been of interest among researchers for its potential application in 3D memory storage in computers (hard drives) and in the research field of spintronics. Thinfilms and bi-layers between the 10-100 ångström range in thicknesses were analyzed for its resistive properties during different conditions. Both mono-layers and superlatices were experimented with.The resistivity of the films was measured with both the four-probe method and the Van der Pauw method. Because of mechanical limitations with respect to the direction of the external magnetic field, the Van der Pauw method had to be used for the superlattice measurements. The collected data from all the measurments of the superlattice suggest that the electric current is not only passing the capping layer of the lattice but did not however show any sign of resisitive properties changing with changing magnetic profile. The resistivity of thesuperlattice was similar to that of the resistivity calculated from data when the external magnetic field was off. The results from this study show for the first time that it is possible to measure the electronic transport within an Fe/MgO superlattice which provides a basis for futher investigations.

The control of low dimensional materials holds potential for revolutionizing the electronic, thermal, and thermoelectric materials engineering. Through strategic manipulation and optimization of these materials, unique properties can be uncover which enable more efficient and effective materials development. Towards the determination of nanoscale strategies to improve the electronic and phononic devices, computational simulations of modified low dimensional materials have been carried in this research. First, the electronic properties of chemically func tionalized phosphorene monolayers are evaluated with spin-polarized Density Functional Theory, as a potential method to tune their electronic properties. The functionalization not only leads to formation of additional states within the semiconducting gap, but also to the emergence of local magnetism. The magnetic ground state and electronic structure are investigated in dependence of molecular coverage, lattice direction of the molecular adsorption and molecule type functionalization. Furthermore, the physical and transport properties of phosphorene grain boundaries under uniaxial strain are evaluated by the use of Density Functional based Tight Binding method in combination with Landauer theory. In both grain boundary types, the electronic bandgap decreases under strain, however, the respective thermal conductance is only weakly affected, despite rather strong changes in the frequency-resolved phonon transmission. The combination of both effects results in an enhancement in the thermoelectric figure of merit in the phosphorene grain boundary systems. Finally, the thermoelectric properties of carbon nanotubes peapod heterostructures are studied and compared to pristine nanotubes using also the Density Functional based Tight Binding method and Landauer theory. It is found that the fullerene encapsulation modifies the electron and phonon transport properties, causing the formation of electronic channels and the suppression of vibrational modes that lead to an improvement of the thermoelectric figure of merit. The results of this thesis highlight the potential of strategic manipulation and optimization of low dimensional materials in improving their unique electronic and thermal properties, revealing promising avenues for improving electronic and phononic devices.:ABSTRACT i ZUSAMMENFASSUNG ii ACKNOWLEDGEMENT iv LIST OF FIGURES ix LIST OF TERMS AND ABBREVIATIONS xviii 1 Introduction 1 1.1 Motivation 1 1.2 Objectives and outline 6 2 Computational Methods 8 2.1 Density Functional Theory 8 2.1.1 The Many-Body System Hamiltonian and the Born-Oppenheimer approximation 9 2.1.2 Thomas-Fermi-Dirac approximation model 10 2.1.3 The Hohenberg-Kohn theorems 12 2.1.4 The Kohn-Sham orbitals equations 13 2.1.5 Exchange-correlation functionals 15 2.2 Density Functional Based Tight Binding method 16 2.2.1 Tight-binding formalism 17 2.2.2 From DFT to DFTB 20 2.2.3 Parametrization 22 2.3 Atomistic Green’s functions 23 2.3.1 Non-Equilibrium Green’s functions for modeling electronic transmission 23 2.3.2 Non-equilibrium Green’s function for modeling thermal transmission 27 3 Tuning the electronic and magnetic properties through chemical functionalization 3.1 Introduction 33 3.1.1 Black phosphorus as a 2D material 33 3.1.2 Chemical Functionalization of low dimensional systems 35 3.1.3 Bipolar Magnetic Semiconductors 36 3.2 Computational approach 38 3.3 Interface effects in phosphorene by OH functionalization 39 3.3.1 Single molecule functionalization 39 3.3.2 Lattice selection 43 3.3.3 Coverage 45 3.4 Chiral functionalization effect in phosphorene 48 3.5 Functionalizing phosphorene towards BMS 51 3.6 Summary 53 4 Tuning transport properties through strain and grain bound-aries 4.1 Introduction 54 4.1.1 Strain in low dimensional materials 54 4.1.2 Grain boundaries 56 4.2 Computational approach 58 4.2.1 Molecular systems 58 4.2.2 Electron and phonon transport and thermoelectric figure of merit 58 4.3 Structural modification by strain in GB systems 60 4.4 Electronic structure modification by strain in GB systems 63 4.5 Thermal transport modification by strain in GB systems 65 4.6 Thermoelectric figure of merit of strained GB systems 68 4.7 Summary 71 5 Tuning transport properties through hybrid nanomaterials: CNT peapods 73 5.1 Introduction 73 5.1.1 Carbon-based nanostructures 73 5.1.2 CNT peapods as hybrid nanomaterials 76 5.2. Computational details 77 5.2.1 CNT peapod model 77 5.2.2 Quantum transport methodology 78 5.3 Structural properties of CNT peapods 79 5.4 Electronic properties of CNT peapods 80 5.5 Thermal properties of CNT peapods 83 5.6 Thermoelectronic properties of CNT peapods 85 5.7 Summary 88 6 Conclusions and outlook 91 Appendices Appendix A Supplementary information to phosphorene functionalization A.1 Spin resolved density of states of 1-OH system 96 A.2 Spin valve model 97 Appendix B Supplementary information to phosphorene grain boundaries 98 B.1 Projected Phonon Density of States in GB1 98 B.2 Thermoelectric transport properties of GB2 99 Appendix C Supplementary information to CNT peapods 101 C.1 Geometry optimization of CNT peapods with larger CNT diameter 101 C.2 Additional analysis of electron transport properties 102 C.3 Phonon band structure of different CNT structures 104 C.4 Additional analysis of thermoelectric performance 105 REFERENCES 105 LIST OF PUBLICATIONS 131 PRESENTATIONS 132 / Die Kontrolle niedrigdimensionaler Materialien birgt das Potenzial für eine Revolutionierung der elektronischen, thermischen und thermoelektrischen Technologien. Durch strategische Manipulation und Optimierung dieser Materialien können einzigartige Eigenschaften aufgedeckt werden, die eine effizientere und effektivere Materialentwicklung ermöglichen. Um Strategien im Nanobereich zur Verbesserung elektronischer und phononischer Bauelemente zu ermitteln, wurden in dieser Forschungsarbeit rechnerische Simulationen modifizierter niedrigdimensionaler Materialien durchgeführt. Zunächst werden die elektronischen Eigenschaften von chemisch funktionalisierten Phosphoren-Monoschichten mit Hilfe der spinpolarisierten Dichtefunktionaltheorie als potenzielle Methode zur Abstimmung ihrer elektronischen Eigenschaften bewertet. Die Funktionalisierung führt nicht nur zur Bildung zusätzlicher Zustände innerhalb der halbleitenden Lücke, sondern auch zum Auftreten von lokalem Magnetismus. Der magnetische Grundzustand und die elektronische Struktur werden in Abhängigkeit von der molekularen Bedeckung, der Gitterrichtung der molekularen Adsorption und der Funktionalisierung des Moleküls untersucht. Darüber hinaus werden die Transporteigenschaften von Phosphoren-Korngrenzen unter uniaxialer Belastung mit Hilfe der auf Dichtefunktionen basierenden Tight-Binding-Methode in Kombination mit der Landauer-Theorie untersucht. In beiden Korngrenzentypen nimmt die elektronische Bandlücke unter Dehnung ab, die jeweilige Wärmeleitfähigkeit wird jedoch nur schwach beeinflusst, trotz ziemlich starker Änderungen in der frequenzaufgelösten Phononentransmission. Die Kombination bei der Effekte führt zu einer Erhöhung der thermoelektrischen Leistungszahl in den Phosphorkorngrenzensystemen. Schließlich werden die thermoelektrischen Eigenschaften von Kohlenstoffnanoröhren-Peapod-Heterostrukturen untersucht und mit denen von reinen Nanoröhren verglichen, wobei auch die auf Dichtefunktionen basierende Tight-Binding-Methode und die Landauer-Theorie verwendet werden. Es wird festgestellt, dass die Fullereneinkapselung die Elektronen- und Phononentransporteigenschaften modifiziert und die Bildung von elektronischen Kanälen und die Unterdrückung von Schwingungsmoden bewirkt, was zu einer Verbesserung der thermoelektrischen Leistungszahl führt. Die Ergebnisse dieser Arbeit verdeutlichen das Potenzial der strategischen Manipulation und Optimierung niedrigdimensionaler Materialien zur Verbesserung ihrer einzigartigen elektronischen und thermischen Eigenschaften und zeigen vielversprechende Wege zur Verbesserung elektronischer und phononischer Bauteile auf.:ABSTRACT i ZUSAMMENFASSUNG ii ACKNOWLEDGEMENT iv LIST OF FIGURES ix LIST OF TERMS AND ABBREVIATIONS xviii 1 Introduction 1 1.1 Motivation 1 1.2 Objectives and outline 6 2 Computational Methods 8 2.1 Density Functional Theory 8 2.1.1 The Many-Body System Hamiltonian and the Born-Oppenheimer approximation 9 2.1.2 Thomas-Fermi-Dirac approximation model 10 2.1.3 The Hohenberg-Kohn theorems 12 2.1.4 The Kohn-Sham orbitals equations 13 2.1.5 Exchange-correlation functionals 15 2.2 Density Functional Based Tight Binding method 16 2.2.1 Tight-binding formalism 17 2.2.2 From DFT to DFTB 20 2.2.3 Parametrization 22 2.3 Atomistic Green’s functions 23 2.3.1 Non-Equilibrium Green’s functions for modeling electronic transmission 23 2.3.2 Non-equilibrium Green’s function for modeling thermal transmission 27 3 Tuning the electronic and magnetic properties through chemical functionalization 3.1 Introduction 33 3.1.1 Black phosphorus as a 2D material 33 3.1.2 Chemical Functionalization of low dimensional systems 35 3.1.3 Bipolar Magnetic Semiconductors 36 3.2 Computational approach 38 3.3 Interface effects in phosphorene by OH functionalization 39 3.3.1 Single molecule functionalization 39 3.3.2 Lattice selection 43 3.3.3 Coverage 45 3.4 Chiral functionalization effect in phosphorene 48 3.5 Functionalizing phosphorene towards BMS 51 3.6 Summary 53 4 Tuning transport properties through strain and grain bound-aries 4.1 Introduction 54 4.1.1 Strain in low dimensional materials 54 4.1.2 Grain boundaries 56 4.2 Computational approach 58 4.2.1 Molecular systems 58 4.2.2 Electron and phonon transport and thermoelectric figure of merit 58 4.3 Structural modification by strain in GB systems 60 4.4 Electronic structure modification by strain in GB systems 63 4.5 Thermal transport modification by strain in GB systems 65 4.6 Thermoelectric figure of merit of strained GB systems 68 4.7 Summary 71 5 Tuning transport properties through hybrid nanomaterials: CNT peapods 73 5.1 Introduction 73 5.1.1 Carbon-based nanostructures 73 5.1.2 CNT peapods as hybrid nanomaterials 76 5.2. Computational details 77 5.2.1 CNT peapod model 77 5.2.2 Quantum transport methodology 78 5.3 Structural properties of CNT peapods 79 5.4 Electronic properties of CNT peapods 80 5.5 Thermal properties of CNT peapods 83 5.6 Thermoelectronic properties of CNT peapods 85 5.7 Summary 88 6 Conclusions and outlook 91 Appendices Appendix A Supplementary information to phosphorene functionalization A.1 Spin resolved density of states of 1-OH system 96 A.2 Spin valve model 97 Appendix B Supplementary information to phosphorene grain boundaries 98 B.1 Projected Phonon Density of States in GB1 98 B.2 Thermoelectric transport properties of GB2 99 Appendix C Supplementary information to CNT peapods 101 C.1 Geometry optimization of CNT peapods with larger CNT diameter 101 C.2 Additional analysis of electron transport properties 102 C.3 Phonon band structure of different CNT structures 104 C.4 Additional analysis of thermoelectric performance 105 REFERENCES 105 LIST OF PUBLICATIONS 131 PRESENTATIONS 132

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This thesis presents the work done on electronic transport in various interacting and non-interacting systems in one and two dimensions. The systems under study are: an interacting quantum dot [1], a non-interacting quantum wire and a ring in which time-dependent potentials are applied [2], an interacting quantum wire and networks of multiple quantum wires with resistive regions [3, 4], one-dimensional edge stages of a two-dimensional topological insulator [5], and a hybrid system of two-dimensional surface states of a three-dimensional topological insulator and a superconductor [6]. In the first chapter, we introduce a number of concepts which are used in the rest of the thesis, such as scattering theory, Landauer conductance formula, quantum wires, bosonization, topological insulators and superconductor. In the second chapter, we study transport through a quantum dot with interacting electrons which is connected to two reservoirs. The quantum dot is modeled by two sites within a tight-binding model with spinless electrons. Using the Lippman-Schwinger method, we write down an exact two-particle wave function for the dot-reservoir system with the interaction localized in the region of the dot. We discuss the phenomena of two-particle resonance and rectification. In the third chapter, we study pumping in two kinds of one-dimensional systems: (i) an infinite line connected to reservoirs at the two ends, and (ii) an isolated ring. The infinite line is modeled by the Dirac equation with two time-independent point-like backscatterers that create a resonant barrier. We demonstrate that even if the reservoirs are at the same chemical potential, a net current can be driven through the channel by the application of one or more time-dependent point-like potentials. When the left-right symmetry is broken, a net current can be pumped from one reservoir to the other by applying a time-varying potential at only one site. For a finite ring, we model the system by a tight-binding model. The ring is isolated in the sense that it is not connected to any reservoir or environment. The system is driven by one or more time-varying on-site potentials. We develop an exact method to calculate the current averaged over an infinite amount of time by converting it to the calculation of the current carried by certain states averaged over just one time period. Using this method, we demonstrate that an oscillating potential at only one site cannot pump charge, and oscillating potentials at two or more sites are necessary to pump charge. Further we study the dependence of the pumped current on the phases and the amplitudes of the oscillating potentials at two sites. In the fourth chapter, we study the effect of resistances present in an extended region in a one-dimensional quantum wire described by a Tomonaga-Luttinger liquid model. We combine the concept of a Rayleigh dissipation function with the technique of bosonization to model the dissipative region. In the DC limit, we find that the resistance of the dissipative patch adds in series to the contact resistance. Using a current splitting matrix M to describe junctions, we study in detail the conductances of: a three-wire junction with resistances and a parallel combination of resistances. The conductance and power dissipated in these networks depend in general on the resistances and the current splitting matrices that make up the network. We also show that the idea of a Rayleigh dissipation function can be extended to couple two wires; this gives rise to a finite transconductance analogous to the Coulomb drag. In the fifth chapter, we study the effect of a Zeeman field coupled to the edge states of a two-dimensional topological insulator. These edge states form two one-dimensional channels with spin-momentum locking which are protected by time-reversal symmetry. We study what happens when time-reversal symmetry is broken by a magnetic field which is Zeeman-coupled to the edge states. We show that a magnetic field over a finite region leads to Fabry-P´erot type resonances and the conductance can be controlled by changing the direction of the magnetic field. We also study the effect of a static impurity in the patch that can backscatter electrons in the presence of a magnetic field. In the sixth chapter, we use the Blonder-Tinkham-Klapwijk formalism to study trans-port across a line junction lying between two orthogonal topological insulator surfaces and a superconductor (which can have either s-wave or p-wave pairing). The charge and spin conductances across such a junction and their behaviors as a function of the bias voltage applied across the junction and various junction parameters are studied. Our study reveals that in addition to the zero conductance bias peak, there is a non-zero spin conductance for some particular spin states of the triplet Cooper pairs. We also find an unusual satellite peak (in addition to the usual zero bias peak) in the spin conductance for a p-wave symmetry of the superconductor order parameter.

The solid-state dye sensitized solar cell (SDSC) is an emerging photovoltaic technology which promises inexpensive materials, roll-to-roll processing, and a stable architecture. In this thesis, I seek to enhance electronic transport in order to enable thicker devices and yield higher power conversion efficiencies. I adopt a multipronged approach to advance three aims, employing analytical, computational, and experimental methodologies. First, I generalize existing models of the dye sensitized solar cell (DSSC) to allow simple parameter fitting of real devices and to account for previously ignored electronic processes. In Chapter 3 and Chapter 4 I present a nondimensional model capable of fitting real devices and simulating transient behavior without extensive material knowledge. Subsequently in Chapter 5, I introduce a novel three-dimensional model which incorporates electronic drift. Second, in Chapter 4 I critically assess a widespread method of measuring the charge collection efficiency, the summary metric that describes the efficacy of charge transport in the SDSC. I discover that the conventional method is inaccurate for values of the collection efficiency below 90% because of large experimental error and an intrinsic inaccuracy in applying a transient method to measure a steady-state parameter. Third, I aim to increase the rate of charge transport by employing new materials and nanostructures in the place of conventional nanocrystalline TiO2. In Chapter 5, I present evidence of faster transport and enhanced efficiency in flexible SnO2 nanowire SDSCs, ZnO nanowire SDSCs, and the first viable SnO2/P3HT SDSC, where photoanode and hole transporter have been replaced with higher mobility materials. Finally, in Chapter 6, I investigate use of TiO2 mesoporous single crystals (MSCs) with high surface area and extended crystallinity. After demonstrating the viability of MSCs in SDSCs, I examine enhanced transport caused by the background doping effect of thermal treatment. Together, the progress achieved toward diverse and ambitious goals advances the field and delineates routes to future progress for SDSC development.

The results reported in this thesis contribute to the understanding of disordered systems, to mesoscopic physics on the one hand, and to the physics of spin glasses on the other hand. The first part of this thesis studies numerically coherent electronic transport in a non magnetic metal accurately doped with frozen magnetic impurities (a low temperature spin glass). Thanks to a recursive code that calculates the two terminal conductance of the system, we study in detail the metallic regime of conduction (large conductance) as well as the insulating regime (small conductance). In both regimes, we highlight a universal behavior of the system. Moreover, a study of correlations between the conductance of different spin configurations of impurities allows us to link these correlations with correlations between spin configurations. This study opens the route for the first experimental determination of the overlap via transport measurements. A second part of this thesis deals with the study of the mean field Sherrington-Kirkpatrick model, which describes the low temperature phase of an Ising spin glass. We are interested here in the generalization of this model to quantum spins (i.e including the possibility to flip by quantum tunneling) of this classical model that was well studied during the past thirty years. We deduce analytically motion equations at the semi-classical level, for which the influence of quantum tunneling is weak, and we compare them with the classical case. We finally solve numerically these equations using a pseudo-spectral method.

Das gitterfehlangepaßte Kristallwachstum führt unter bestimmten Bedingungen zu einem 3-D Wachstumsmodus, der oft Stranski-Krastanow-Wachstum genannt wird. Resultierende Strukturgrößen liegen in der Größenordnung 10 nm und die Halbleiterstrukturen besitzen daher Quanteneigenschaften. Sie stehen im Fokus grundlagenwissenschaftlichen Interesses, da künstliche Atome und Dimensionalitätseffekte an ihnen untersucht werden können. Auch von der Anwendungsseite wächst das Interesse, da niederdimensionale Strukturen hoher Kristallqualität und mit hoher gestalterischer Freiheit geschaffen werden können. In dieser Arbeit wurden Mischhalbleiter-Heterostrukturen der Dimensionalität d= 0,1 und 2 mittels Gasphasen-MBE hergestellt. Ziel war eine Korrelation der strukturellen mit den elektronischen und optischen Eigenschaften. Selbstformierende Quantendrähte und Quantenpunkte in leitfähigen Kanälen wurden in ihrem Einfluß auf den lateralen Transport untersucht. Weiterhin wird dargestellt, wie zusätzliche, durch Quantenpunkte induzierte Oberflächenzustände eine deutliche Verschiebung der Energie des Oberflächen-Ferminiveau-Pinning einer (100)-GaAs-Oberfläche verursachen. Der senkrechte Elektronentransport durch Quantenpunkte dient der Untersuchung von Dot-induzierten, tiefen elektronischen Zuständen und der Erklärung eines eindimensionalen Modells elektronischer Kopplung zwischen denselben. Zusätzlich führen uns die Ergebnisse optischer Messungen zu einem besseren Verständnis des Vorgangs der Dotformierung und der elektronischen Kopplung zwischen zufällig verteilten Quantenpunkten. / The lattice-mismatched epitaxial growth is known to induce a three-dimensional growth mode often referred to as Stranski-Krastanov growth. The resulting structures have typical sizes of 10 nm and possess quantum properties, which are of fundamental physical interest, since artificial atoms and dimensionality effects can be studied. There is a growing interest from an applicational point of view also, since low dimensional structures of a high crystal quality and of a high degree of designerabillity can be created. In this work such structures of a dimensionality d=0,1 and 2 based on compound semiconductors have been designed and prepared by molecular beam epitaxy to perform comparative studies with respect to their electronic, structural and optical properties. Self assembled quantum wires and dots in conductive channels have been examined according to their influence on lateral electrical transport. It is demonstrated how additional surface states from quantum dots cause a distinct shift in the Surface Fermi-level of a GaAs (100) surface. Vertical transport through dots is used to support a model of one-dimensional coupling between deep states induced by the dots. Additionally, optical investigations let us attain a better understanding of the process of dot formation and the electronic coupling between the randomly distributed dots.

We report on conductance measurements in carbon nanotube based double quantum dots connected to two normal electrodes and a central superconducting finger. By operating our devices as Cooper pair beam splitters, we provide evidence for Crossed Andreev Reflection (CAR). We inject Cooper pairs in the superconducting electrode and measure the differential conductance at both left and right arm. The contacts split the device into two coupled quantum dots. Each of the quantum dots can be tuned by a lateral sidegate. If the two sidegates are tuned such that both quantum dots are at a transmission resonance, a considerable part of the injected Cooper pairs splits into different normal contacts. On the contrary, if only one of the two dots is at resonance, nearly all pairs tunnel to the same normal contact. By comparing different triple points in the double dot stability diagram, we demonstrate the contribution of split Cooper pairs to the total current. In this manner, we are able to extract a splitting efficiency of up to 50% in the resonant case. Carbon Nanotubes ensure ballistic transport and long spin-flip scattering lengths. Due to these properties they are promising candidates to investigate EPR-type correlations in solid state systems.

Die vorliegende Arbeit ist ein Beitrag zur Theorie des spinabhängigen Transports in magnetischen Vielfachschichten. Es wird erstmalig eine parameterfreie Beschreibung des Giant Magnetoresistance (GMR) vorgelegt, welche detaillierte Einsichten in die mikroskopischen Vorgänge gestattet. Die ab-initio Berechnung der Elektronenstruktur der magnetischen Vielfachschichten basiert auf der Spindichtefunktionaltheorie unter Verwendung eines Screened Korringa-Kohn-Rostoker-Verfahrens. Die Streueigenschaften von Punktdefekten werden über die Greensche Funktion des gestörten Systems selbstkonsistent bestimmt. Die Transporteigenschaften werden durch Lösung der quasiklassischen Boltzmann-Gleichung unter Berücksichtigung der Elektronenstruktur der Vielfachschicht und der Anisotropie der Streuung an Fremdatomen berechnet. Die Boltzmann-Gleichung wird iterativ unter Einbeziehung der Vertex-Korrekturen gelöst. Der Formalismus wird auf Co/Cu- und Fe/Cr-Vielfachschichten, die Standardsysteme der Magnetoelektronik, angewandt. Es werden die Abhängigkeit der Streuquerschnitte, der spezifischen Restwiderstände und des GMR von der Art und der Lage der Übergangsmetalldefekte in Co/Cu- und Fe/Cr-Vielfachschichten diskutiert. Darüber hinaus wird der Einfluß des Quantum Confinements auf den GMR eingehend untersucht. Vorteile und Grenzen der vorliegenden theoretischen Beschreibung werden aufgezeigt. / A new theoretical concept to study the microscopic origin of Giant Magnetoresistance (GMR) from first principles is presented. The method is based on ab-initio electronic structure calculations within the spin density functional theory using a Screened Korringa-Kohn-Rostoker method. Scattering at impurity atoms in the multilayers is described by means of a Green's-function method. The scattering potentials are calculated self-consistently. The transport properties are treated quasi-classically solving the Boltzmann equation including the electronic structure of the layered system and the anisotropic scattering. The solution of the Boltzmann equation is performed iteratively taking into account both scattering out and scattering in terms (vertex corrections). The method is applied to Co/Cu and Fe/Cr multilayers. Trends of scattering cross sections, residual resistivities and GMR ratios are discussed for various transition metal impurities at different positions in the Co/Cu or Fe/Cr multilayers. Furthermore the relation between spin dependence of the electronic structure and GMR as well as the role of quantum confinement effects for GMR are investigated. Advantages and limits of the approach are discussed in detail.